flupoxam_CONF234_octanol

Title:	flupoxam_CONF234_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371846
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF234_octanol
Cl	1.434149	-4.181473	-0.661844
F	3.800391	2.100935	0.930382
F	3.374234	1.522293	2.994901
F	4.932984	-0.328100	0.467730
F	4.439514	-0.969788	2.467298
F	5.768696	0.698339	2.162295
O	2.162352	0.139613	-0.045882
O	-6.178273	0.171065	2.004165
N	-2.821290	-0.129490	-0.288428
N	-3.829456	-0.316440	0.560484
N	-4.037810	1.652356	-0.471545
N	-6.386174	2.158005	0.932869
C	-1.793136	-1.099381	-0.378335
C	0.552420	-1.638933	-0.396241
C	-0.467396	-0.701881	-0.310777
C	2.000767	-1.223196	-0.343947
C	-2.955716	1.060813	-0.920123
C	-2.135414	-2.433884	-0.516534
C	0.194723	-2.976557	-0.542087
C	2.133553	0.478929	1.313895
C	-2.063213	1.606751	-1.943798
C	-1.128651	-3.379792	-0.594737
C	3.476501	1.056829	1.727314
C	-4.534465	0.775908	0.421298
C	-1.538622	0.812412	-2.962414
C	-1.765513	2.968036	-1.908892
C	4.676915	0.094311	1.702419
C	-0.712139	1.374356	-3.922331
C	-0.935762	3.523289	-2.870085
C	-0.405155	2.727722	-3.876116
C	-5.780471	0.999231	1.200590
H	-0.226740	0.344918	-0.185933
H	2.541389	-1.855099	0.369070
H	2.461932	-1.386557	-1.321796
H	-3.171472	-2.739720	-0.566573
H	1.385256	1.259042	1.488755
H	1.876092	-0.363748	1.962677
H	-1.378782	-4.426109	-0.704678
H	-1.785092	-0.239637	-3.025043
H	-2.175075	3.589516	-1.122957
H	-0.312292	0.753034	-4.712901
H	-0.702542	4.579269	-2.831308
H	0.243242	3.162349	-4.625836
H	-6.011774	2.803173	0.256352
H	-7.238177	2.407364	1.409665

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.732726
F2	C23	1.352835
F3	C23	1.354213
F4	C27	1.329834
F5	C27	1.331805
F6	C27	1.329783
O7	C20	1.401770
O7	C16	1.404351
O8	C31	1.220589
N9	N10	1.331165
N9	C13	1.416288
N9	C17	1.354227
N10	C24	1.307530
N11	C17	1.312278
N11	C24	1.346104
N12	C31	1.334656
N12	H44	1.007022
N12	H45	1.007682
C13	C18	1.384612
C13	C15	1.385697
C14	C15	1.387586
C14	C19	1.392285
C14	C16	1.507740
C15	H32	1.081337
C16	H34	1.093411
C16	H33	1.095430
C17	C21	1.463735
C18	H35	1.081414
C18	C22	1.383629
C19	C22	1.384445
C20	C23	1.519340
C20	H36	1.095035
C20	H37	1.094216
C21	C26	1.393894
C21	C25	1.394184
C22	H38	1.081403
C23	C27	1.538848
C24	C31	1.486506
C25	H39	1.082348
C25	C28	1.385747
C26	C29	1.385888
C26	H40	1.082438
C28	C30	1.388515
C28	H41	1.082090
C29	H42	1.082122
C29	C30	1.388009
C30	H43	1.082312

Solvation input


CPCM Dielectric	-0.04472367Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.57611587	Eh
Nuclear Repulsion	3287.66611969	Eh
Electronic Energy	-5349.24223555	Eh
One Electron Energy	-9372.22477868	Eh
Two Electron Energy	4022.98254313	Eh
Potential Energy	-4116.45520699	Eh
Kinetic Energy	2054.87909113	Eh
Virial Ratio	2.00325908
Dispersion correction	-0.023470646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.32856	36.91747	0.58891
y	9.95887	-9.15209	0.80678
z	-20.11692	18.10081	-2.01610
μ [Debye]			5.71898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57611587	Eh
Final Single Point Energy	-2061.59958651
CPCM Dielectric	-0.04472367	Eh
Nuclear Repulsion	3287.66611969	Eh
Dispersion correction	-0.023470646	Eh

Report data

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